2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H23N3O2 — CID 75415239

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C)n(CCOC(=O)c2ccc(-n3c(C)ccc3C)cc2)n1
InChIInChI=1S/C20H23N3O2/c1-14-13-17(4)22(21-14)11-12-25-20(24)18-7-9-19(10-8-18)23-15(2)5-6-16(23)3/h5-10,13H,11-12H2,1-4H3
InChIKeyBCEFKGAVCYDHKJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.76
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 75415239) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID75415239
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C)n(CCOC(=O)c2ccc(-n3c(C)ccc3C)cc2)n1
InChIInChI=1S/C20H23N3O2/c1-14-13-17(4)22(21-14)11-12-25-20(24)18-7-9-19(10-8-18)23-15(2)5-6-16(23)3/h5-10,13H,11-12H2,1-4H3
InChIKeyBCEFKGAVCYDHKJ-UHFFFAOYSA-N
XLogP3.76
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 75415239) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1cc(C)n(CCOC(=O)c2ccc(-n3c(C)ccc3C)cc2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is BCEFKGAVCYDHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-13-17(4)22(21-14)11-12-25-20(24)18-7-9-19(10-8-18)23-15(2)5-6-16(23)3/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 337.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 75415239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).